1-[3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone

C30H22Cl2N2OS2 — CID 4218452

IUPAC1-[3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccccc12
InChIInChI=1S/C30H22Cl2N2OS2/c1-19-7-17-25(18-8-19)34-30(36-28(33-34)20(2)35)27-6-4-3-5-26(27)29(37-30,21-9-13-23(31)14-10-21)22-11-15-24(32)16-12-22/h3-18H,1-2H3
InChIKeyGMEDKQNOQBDRDZ-UHFFFAOYSA-N
MW561.56 g/mol
LogP8.61
Rot. Bonds4

About 1-[3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone

1-[3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (PubChem CID 4218452) has the molecular formula C30H22Cl2N2OS2 and a molecular weight of 561.56 g/mol. Its IUPAC name is 1-[3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.

Molecular Properties

Compound Name1-[3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
PubChem CID4218452
Molecular FormulaC30H22Cl2N2OS2
Molecular Weight561.56 g/mol
Exact Mass560.06
IUPAC Name1-[3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccccc12
InChIInChI=1S/C30H22Cl2N2OS2/c1-19-7-17-25(18-8-19)34-30(36-28(33-34)20(2)35)27-6-4-3-5-26(27)29(37-30,21-9-13-23(31)14-10-21)22-11-15-24(32)16-12-22/h3-18H,1-2H3
InChIKeyGMEDKQNOQBDRDZ-UHFFFAOYSA-N
XLogP8.61
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The IUPAC name of 1-[3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (CID 4218452) is 1-[3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.
What is the SMILES notation for 1-[3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The canonical SMILES for 1-[3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is CC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccccc12.
What is the InChIKey of 1-[3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The InChIKey is GMEDKQNOQBDRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2N2OS2/c1-19-7-17-25(18-8-19)34-30(36-28(33-34)20(2)35)27-6-4-3-5-26(27)29(37-30,21-9-13-23(31)14-10-21)22-11-15-24(32)16-12-22/h3-18H,1-2H3.
What are the key properties of 1-[3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
1-[3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone has a molecular weight of 561.56 g/mol, XLogP of 8.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is sourced from PubChem (CID 4218452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).